3-[(dimethylcarbamoyl)oxy]-5-(1-hydroxy-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethyl)phenyl N,N-dimethylcarbamate hydrochloride

• ChemBase编号: 161109
• 分子式: C18H30ClN3O5
• 平均质量: 403.9009
• 单一同位素质量: 403.18739876
• SMILES: c1c(cc(cc1OC(=O)N(C)C)C(CNC(C)(C)C)O)OC(=O)N(C)C.Cl
• Canonical SMILES: O=C(N(C)C)Oc1cc(cc(c1)OC(=O)N(C)C)C(CNC(C)(C)C)O.Cl
• InChI: InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H
• InChIKey: LBARATORRVNNQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylcarbamoyl)oxy]-5-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)phenyl N,N-dimethylcarbamate hydrochloride
• IUPAC传统名: 3-[(dimethylcarbamoyl)oxy]-5-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)phenyl N,N-dimethylcarbamate hydrochloride
• 别名: N,N-Dimethylcarbamic Acid 3-[[(Dimethylamino)carbonyl]oxy]-5-[2-[(1,1-dimethylethyl-d9)amino]-1-hydroxyethyl]phenyl Ester Hydrochloride; Dimethylcarbamic Acid 5-[2-[(1,1-Dimethylethyl-d9)amino]-1-hydroxyethyl]-1,3-phenylene Ester Monohydrochloride; Bambec-d9; KWD 2183-d9; Bambuterol-d9 Hydrochloride

登记号

• PubChem SID: 162255244
• PubChem CID: 71313617

理论计算性质

• Acid pKa: 13.909502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7781748
• LogD (pH = 7.4): -0.69715315
• Log P: 1.3973545
• 摩尔折射率: 98.2791 cm^3
• 极化性: 38.362434 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B117502

Labelled Bambuterol (B117500). Ester prodrug of the β2-adrenergic agonist Terbutaline (T109750). Bronchodilator.

参考文献

• Ollsson, O.A.T., et al.: Pharm. Res., 19, (1984)
• Persson, G., et al.: Eur. Respir. J., 1, 223 (1984)